(1aS,4aS,7S,8aR)-3-[(1R,2R,3R)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methyl-5,6,7,8-tetrahydro-1aH-naphtho[4,4a-b]oxiren-4-one
| Internal ID | 36d9d6b4-6452-4204-8f3e-38c030f164e3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1aS,4aS,7S,8aR)-3-[(1R,2R,3R)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methyl-5,6,7,8-tetrahydro-1aH-naphtho[4,4a-b]oxiren-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h7-8,15,17-20,22-24,29-30H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,26+,27+,28-/m0/s1 |
| InChI Key | PBOWEEWOCAHZBT-QIBDZGQISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O4 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (1aS,4aS,7S,8aR)-3-[(1R,2R,3R)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methyl-5,6,7,8-tetrahydro-1aH-naphtho[4,4a-b]oxiren-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1240f230-87d0-11ee-a277-b7190fe209ff.jpg "2D Structure of (1aS,4aS,7S,8aR)-3-[(1R,2R,3R)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methyl-5,6,7,8-tetrahydro-1aH-naphtho[4,4a-b]oxiren-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.43% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.90% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.05% | 91.07% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.14% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.67% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.82% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.82% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.65% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.57% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.55% | 94.75% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.10% | 80.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.63% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163023171 |
| LOTUS | LTS0120569 |
| wikiData | Q105205332 |